N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C41H49N3O6 — CID 5072658

IUPACN-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O1
InChIInChI=1S/C41H49N3O6/c1-41(2,3)42-37(46)35-21-20-28-8-4-7-11-34(28)43(35)24-31-22-36(29-16-14-27(25-45)15-17-29)50-40(49-31)30-18-12-26(13-19-30)23-44-38(47)32-9-5-6-10-33(32)39(44)48/h5-6,9-10,12-19,28,31,34-36,40,45H,4,7-8,11,20-25H2,1-3H3,(H,42,46)
InChIKeyCPJKRDGXSHPQBJ-UHFFFAOYSA-N
MW679.86 g/mol
LogP6.46
Rot. Bonds8

About N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 5072658) has the molecular formula C41H49N3O6 and a molecular weight of 679.86 g/mol. Its IUPAC name is N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
PubChem CID5072658
Molecular FormulaC41H49N3O6
Molecular Weight679.86 g/mol
Exact Mass679.36
IUPAC NameN-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O1
InChIInChI=1S/C41H49N3O6/c1-41(2,3)42-37(46)35-21-20-28-8-4-7-11-34(28)43(35)24-31-22-36(29-16-14-27(25-45)15-17-29)50-40(49-31)30-18-12-26(13-19-30)23-44-38(47)32-9-5-6-10-33(32)39(44)48/h5-6,9-10,12-19,28,31,34-36,40,45H,4,7-8,11,20-25H2,1-3H3,(H,42,46)
InChIKeyCPJKRDGXSHPQBJ-UHFFFAOYSA-N
XLogP6.46
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide with MolForge

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Related Compounds

N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 4050864
(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6703701
N-tert-butyl-1-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 3386656
(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6698266
(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6698245
4-[[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6703710
(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6703750
(2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6698240
5-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6679250
(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6703718
1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 5012631
8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6679259

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 5072658) is N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)O1.
What is the InChIKey of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?
The InChIKey is CPJKRDGXSHPQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O6/c1-41(2,3)42-37(46)35-21-20-28-8-4-7-11-34(28)43(35)24-31-22-36(29-16-14-27(25-45)15-17-29)50-40(49-31)30-18-12-26(13-19-30)23-44-38(47)32-9-5-6-10-33(32)39(44)48/h5-6,9-10,12-19,28,31,34-36,40,45H,4,7-8,11,20-25H2,1-3H3,(H,42,46).
What are the key properties of N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?
N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 679.86 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 5072658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).